2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxylic acid

C14H16N2O4 — CID 78313196

IUPAC2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxylic acid
SMILESCCCCCN1C(=O)N=C2C=C(C(=O)O)C=CC2C1=O
InChIInChI=1S/C14H16N2O4/c1-2-3-4-7-16-12(17)10-6-5-9(13(18)19)8-11(10)15-14(16)20/h5-6,8,10H,2-4,7H2,1H3,(H,18,19)
InChIKeyWERMXVMAIUXBFZ-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.78
Rot. Bonds5

About 2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxylic acid

2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxylic acid (PubChem CID 78313196) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxylic acid
PubChem CID78313196
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxylic acid
SMILESCCCCCN1C(=O)N=C2C=C(C(=O)O)C=CC2C1=O
InChIInChI=1S/C14H16N2O4/c1-2-3-4-7-16-12(17)10-6-5-9(13(18)19)8-11(10)15-14(16)20/h5-6,8,10H,2-4,7H2,1H3,(H,18,19)
InChIKeyWERMXVMAIUXBFZ-UHFFFAOYSA-N
XLogP1.78
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxylic acid?
The IUPAC name of 2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxylic acid (CID 78313196) is 2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxylic acid?
The canonical SMILES for 2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxylic acid is CCCCCN1C(=O)N=C2C=C(C(=O)O)C=CC2C1=O.
What is the InChIKey of 2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxylic acid?
The InChIKey is WERMXVMAIUXBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-2-3-4-7-16-12(17)10-6-5-9(13(18)19)8-11(10)15-14(16)20/h5-6,8,10H,2-4,7H2,1H3,(H,18,19).
What are the key properties of 2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxylic acid?
2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxylic acid is sourced from PubChem (CID 78313196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).